Re: [Wien] how to increase number of k points through script [Revised]

Thank you Gavin Its working Sincerely Bhamu On Sun, Apr 24, 2016 at 2:07 AM, Gavin Abo wrote: > Have you tried creating a temporary file (e.g., named kgenpt) containing > the number of k-points value followed by redirecting the file as input to > "x kgen"? That might

Re: [Wien] how to increase number of k points through script [Revised]

Have you tried creating a temporary file (e.g., named kgenpt) containing the number of k-points value followed by redirecting the file as input to "x kgen"? That might work. For example, if want "x kgen" to run with 2000 k-points, you could try adding to the job script: echo "2000" > kgenpt

Re: [Wien] how to increase number of k points through script [Revised]

Yes, agreed!!! Then how to increase the k-points for optic program through job script? Because in job file we can mention only "x kgen" but then what about the number that we need to define? Sincerely Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari

Re: [Wien] how to increase number of k points through script [Revised]

? init_lapw will recreate the initial density, so you would have to converge again! On Sat, Apr 23, 2016 at 2:12 PM, Dr. K. C. Bhamu wrote: > I think I got my answer my self. > I should run init_lapw and then increase the k-points and then re-run > init_lapw if one has to

Re: [Wien] how to increase number of k points through script [Revised]

I think I got my answer my self. I should run init_lapw and then increase the k-points and then re-run init_lapw if one has to reduce the k-points. regards Bhamu On Sat, Apr 23, 2016 at 1:13 PM, Dr. K. C. Bhamu wrote: > Dear Wien2k experts > > I want to increase k points

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

Yes I should have to ask more clearly. Please see: When I have a single unit (smallest with 4 atom) cell then I know for which orbital I have to plot DOSS. But in case of very large system having more than 20 atoms (these may be inequivalent) it is not possible to plot DOSS for all atoms. So we

Re: [Wien] which file I can delete

Sorry, that was the autocorrection of my iPad, it should have been "No, it removes all unnecessary large files, for example the vector files. I like programs that think that they know what I mean, at least they make me laughing Suggestion for like is Likör, hmm what did these guys drink when

Re: [Wien] which file I can delete

No it renovier all ( say better most of) the unnecessary Karge files, Form example the vector Filets It just does not remove the empty files, this you have to do by yourself Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with

Re: [Wien] which file I can delete

Thank you Prof Gerhard. Does "clean_lapw" delete only empty files? I thought it deletes all scf run and should br run when we have to try fresh scf. Sincerely Bhamu On Sat, Apr 23, 2016 at 3:10 PM, Fecher, Gerhard wrote: > clean_lapw ??? > > you may modify it to delete

Re: [Wien] which file I can delete

clean_lapw ??? you may modify it to delete also all empty files Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr.

[Wien] Fwd: Thank you Tran two more query for DOSS and band

Thank you very much Prof Tran I got the point. save_lapw will have important files and will copy them. I have two more query. 1. I have a 4x4x2 super cell with 43 equivalent positions. We know doss for all these positions will not be possible so as I know: I have to select the atoms

Re: [Wien] which file I can delete

Hi, When a calculation is completed, it is recommended to use save_lapw to save the important files (inputs, scf, clmsum) under a new name. Since the vector file is not included in these renamed files it should not be a problem to transfer them. F. Tran On Saturday 2016-04-23 09:10, Dr. K. C.

[Wien] how to increase number of k points through script

Dear Wien2k experts I want to increase k points for optic program. None program run on terminal. So,I run each program via script. Everything is fine. Now I want to increase number of k-points for optical properties so please suggest me how to run "x kgen" through script (SGE) so that I can